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A Systematic CCSD(T) Study of Long-Range and Noncovalent Interactions between Benzene and a Series of First- and Second-Row Hydrides and Rare Gas Atoms

Crittenden, Deborah


Binding energies, potential energy curves, and equilibrium intermonomer distances describing the interaction between benzene and a series of first - and second-row hydrides and rare gas atoms are calculated using coupled-cluster theory with single, double, and perturbative triple excitations(CCSD(T))in conjunction with a large augmented quadruple-ξ basis set(aug-cc-pVQZ). These benchmark results are accurate to within one eighth of 1 kcal/mol and, as such, provide a reliable foundation for the...[Show more]

CollectionsANU Research Publications
Date published: 2009
Type: Journal article
Source: Journal of Physical Chemistry A
DOI: 10.1021/jp809106b


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